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DyCo(H4Rh)2

Alexandria ALEX

Alex-ID: agm007273293 · Space group: P-3 (#147)

Basic Information

Formula
DyCo(H4Rh)2
Alex-ID
agm007273293
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
95.00
ų
Cell a
4.3599
Å
Cell b
4.3652
Å
Cell c
5.7643
Å
α angle
90.06
°
β angle
90.04
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCo(H4Rh)2
Dy
1.00 · 8.3%
Co
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0901
eV/atom
Formation energy
-0.2786
eV/atom
Corrected total energy
-55.6914
eV
Raw total energy
-55.6914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
4.8711
Total magnetisation
0.3395
μB

Additional Information

Prototype ID

ABC2D8_312_spg164

Decomposition

DyH6Rh Rh Co H8Rh3

Computed at

2024-03-10 19:48:32.110761

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007273293).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007273293
data_agm007273293
_cell_length_a     4.35990
_cell_length_b     4.36524
_cell_length_c     5.76432
_cell_angle_alpha  90.06107
_cell_angle_beta   90.03581
_cell_angle_gamma  120.00492
_cell_volume       95.00377
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.07784 0.34486 0.83742 1.00000
  H2 H 0.65495 0.73239 0.83668 1.00000
  H3 H 0.26771 0.92288 0.83707 1.00000
  H4 H 0.92216 0.65514 0.16258 1.00000
  H5 H 0.34505 0.26761 0.16332 1.00000
  H6 H 0.73229 0.07712 0.16293 1.00000
  H7 H 0.33307 0.66697 0.44613 1.00000
  H8 H 0.66693 0.33303 0.55387 1.00000
  Rh1 Rh 0.33305 0.66631 0.16157 1.00000
  Rh2 Rh 0.66695 0.33369 0.83843 1.00000
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